4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C17H17N3O5S — CID 55592079

IUPAC4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCOCc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5S/c1-25-9-11-3-2-4-13(7-11)19-16(21)10-26-15-6-5-12(17(18)22)8-14(15)20(23)24/h2-8H,9-10H2,1H3,(H2,18,22)(H,19,21)
InChIKeyDFKKSHPUPXBYOG-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.57
Rot. Bonds8

About 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 55592079) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID55592079
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCOCc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5S/c1-25-9-11-3-2-4-13(7-11)19-16(21)10-26-15-6-5-12(17(18)22)8-14(15)20(23)24/h2-8H,9-10H2,1H3,(H2,18,22)(H,19,21)
InChIKeyDFKKSHPUPXBYOG-UHFFFAOYSA-N
XLogP2.57
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
CID 31515987
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 55592079) is 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is COCc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is DFKKSHPUPXBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-25-9-11-3-2-4-13(7-11)19-16(21)10-26-15-6-5-12(17(18)22)8-14(15)20(23)24/h2-8H,9-10H2,1H3,(H2,18,22)(H,19,21).
What are the key properties of 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 375.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 55592079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).